ergo
atom_labels.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
39 #ifndef ATOM_LABELS_HEADER
40 #define ATOM_LABELS_HEADER
41 
42 int get_charge_int_from_atom_label(const char* atomLabel);
43 
44 int get_atom_label_from_charge_int(int charge, char* atomLabelString, size_t bufferSize);
45 
46 #endif
kMaxNoOfAtomTypes
#define kMaxNoOfAtomTypes
Definition: atom_labels.cc:47
atom_labels.h
Provides a way to map atom labels to their charges. The main procedure provided by this file is get_c...
get_atom_label_from_charge_int
int get_atom_label_from_charge_int(int charge, char *atomLabelString, size_t bufferSize)
Definition: atom_labels.cc:141
charge
int charge
Definition: grid_test.cc:51
get_charge_int_from_atom_label
int get_charge_int_from_atom_label(const char *atomLabel)
Definition: atom_labels.cc:111
get_charge_int_from_atom_label
int get_charge_int_from_atom_label(const char *atomLabel)
Definition: atom_labels.cc:111
setupLabelList
static void setupLabelList(std::string labelList[])
Definition: atom_labels.cc:50
get_atom_label_from_charge_int
int get_atom_label_from_charge_int(int charge, char *atomLabelString, size_t bufferSize)
Definition: atom_labels.cc:141